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Molecule
Tiliroside
CAS: 20316-62-5 · C30H26O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20316-62-5
- Molecular Formula
- C30H26O13
- Molecular Mass
- 594.53 g/mol
Identifiers
CAS Registry Number
20316-62-5
SMILES
O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
DVGGLGXQSFURLP-VWMSDXGPSA-N
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
Names and Synonyms
- Tiliroside Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]- Synonym
- Tiliroside Synonym
- 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6′-ester with 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, (E)- Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]- Synonym
- 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-, (E)- Synonym
- 3-O-Kaempferol 6-O-(trans-p-coumaroyl)-β-D-glucopyranoside Synonym
- Potengriffioside A Synonym
- Kaempferol 3-O-(6′′-trans-p-coumaroyl)-β-D-glucopyranoside Synonym
- Kaempferol-3-O-β-D-(6′′-trans-p-coumaroyl) glucopyranoside Synonym
- Kaempferol-3-O-β-D-(6′′-O-(E)-p-coumaroyl)glucopyranoside Synonym
- Kaempferol 3-O-β-D-(6′′-E-p-coumaroyl)glucopyranoside Synonym
- Kaempferol 3-O-[6′′-O-(trans-p-coumaroyl)]-β-D-glucopyranoside Synonym
- trans-Tiliroside Synonym
- Kaempferol 3-O-(6′′-O-p-coumaroyl)glucoside Synonym
- Astragalin-6"-trans-p-coumarate Synonym
- Kaempferol 3-O-β-D-(6′′-O-p-coumaryl)glycoside Synonym
- Kaempferol 3-O-[6′′-O-(E)-p-coumaroyl]-β-D-glucopyranoside Synonym
- RonaCare Tiliroside Synonym
- Kaempferol 3-β-D-(6-O-trans-p-coumaryl)glucopyranoside Synonym
- Kaempferol 3-O-β-D-(6-O-trans-p-coumaroyl)glucopyranoside Synonym
- Kaempferol 3-O-β-D-6-O-(p-hydroxycinnamoyl)glucopyranoside Synonym
- Kaempferol 3-O-β-D-(6-O-trans-4-hydroxycinnamoyl)glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.53 g/mol | CAS Common Chemistry |
| 594.5250000000004 g/mol | RDKit | |
| 594.525 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DVGGLGXQSFURLP-VWMSDXGPSA-N | CAS Common Chemistry |
| Melting Point | 247-256 °C | CAS Common Chemistry |
| Name | Tiliroside | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 216.57999999999998 Ų | RDKit |
| 216.58 Ų | RDKit | |
| 212.67 Ų | chempirical lib | |
| LogP | 1.7253999999999994 | RDKit |
| 1.7254 | RDKit | |
| Molar Refractivity | 148.32359999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 594.137340892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 594.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H26O13.
